GENERAL INFO

Title: 000099542
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63414
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 2 Br 1 Cl 2 N 1 O 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1292.60885532 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4011 0.0541 0.0001 2.4017

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.4641 -84.5749 -85.3205 8.0806 -0.0003 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -1292.60882238 Eh
Zero-point correction 0.065340 Eh
Thermal correction to Energy 0.075760 Eh
Thermal correction to Enthalpy 0.076704 Eh
Thermal correction to Gibbs Free Energy 0.026749 Eh
Sum of electronic and zero-point Energies -1292.543483 Eh
Sum of electronic and thermal Energies -1292.533063 Eh
Sum of electronic and thermal Enthalpies -1292.532118 Eh
Sum of electronic and thermal Free Energies -1292.582073 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4013 -0.0185 0.0001 2.4013

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.1370 -85.0718 -85.3203 8.3340 -0.0003 0.0001

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